1-cyclopentyl-N-(1H-indol-4-ylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 450772
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(CC(C(=O)NCc2c3c([nH]cc3)ccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H25N3O2/c24-19-9-8-15(13-23(19)16-5-1-2-6-16)20(25)22-12-14-4-3-7-18-17(14)10-11-21-18/h3-4,7,10-11,15-16,21H,1-2,5-6,8-9,12-13H2,(H,22,25)
• InChIKey: PETLMHCYMKGWMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(1H-indol-4-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(1H-indol-4-ylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(1H-indol-4-ylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.63881
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0619576
• LogD (pH = 7.4): 2.0619578
• Log P: 2.0619578
• 摩尔折射率: 96.6727 cm^3
• 极化性: 38.58806 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.01
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4